1,3,7,8-Tetramethylxanthine

Modify Date: 2025-08-25 19:39:47

1,3,7,8-Tetramethylxanthine Structure
1,3,7,8-Tetramethylxanthine structure
 Common Name 1,3,7,8-Tetramethylxanthine
CAS Number 832-66-6 Molecular Weight 208.217
Density 1.4±0.1 g/cm3 Boiling Point 410.7±37.0 °C at 760 mmHg
Molecular Formula C9H12N4O2 Melting Point N/A
MSDS N/A Flash Point 202.2±26.5 °C

 Names

Name 1,3,7,8-Tetramethylxanthine
Synonym More Synonyms

 Chemical & Physical Properties

Density 1.4±0.1 g/cm3
Boiling Point 410.7±37.0 °C at 760 mmHg
Molecular Formula C9H12N4O2
Molecular Weight 208.217
Flash Point 202.2±26.5 °C
Exact Mass 208.096024
PSA 61.82000
LogP -0.94
Vapour Pressure 0.0±1.0 mmHg at 25°C
Index of Refraction 1.659

 Toxicological Information

CHEMICAL IDENTIFICATION

RTECS NUMBER :
ZD9220000
CHEMICAL NAME :
Xanthine, 1,3,7,8-tetramethyl-
CAS REGISTRY NUMBER :
832-66-6
BEILSTEIN REFERENCE NO. :
0220502
LAST UPDATED :
199612
DATA ITEMS CITED :
1
MOLECULAR FORMULA :
C9-H12-N4-O2
MOLECULAR WEIGHT :
208.25
WISWESSER LINE NOTATION :
T56 BN DN FNVNVJ C1 D1 F1 H1

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intravenous
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
100 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
CSLNX* U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. (Aberdeen Proving Ground, MD 21010) Volume(issue)/page/year: NX#09192

 Safety Information

Hazard Codes Xi

 Synthetic Route

Ethanoic anhydride structure

Ethanoic anhydride

CAS#:108-24-7

~%

1,3,7,8-Tetramethylxanthine Structure

1,3,7,8-Tetrame...

CAS#:832-66-6

Literature: Journal of the American Chemical Society, , vol. 56, p. 1793
Caffeine structure

Caffeine

CAS#:58-08-2

acetic acid structure

acetic acid

CAS#:64-19-7

~34%

1,3,7,8-Tetramethylxanthine Structure

1,3,7,8-Tetrame...

CAS#:832-66-6

8-Acetoxymethylcaffeine structure

8-Acetoxymethyl...

CAS#:129056-83-3

Literature: Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), , # 4 p. 1225 - 1226
1H-Purine-2,6-dione,3,9-dihydro-1,3,8,9-tetramethyl- structure

1H-Purine-2,6-d...

CAS#:27038-96-6

~%

1,3,7,8-Tetramethylxanthine Structure

1,3,7,8-Tetrame...

CAS#:832-66-6

Literature: Journal of Organic Chemistry USSR (English Translation), , vol. 19, # 3 p. 562 - 567 Zhurnal Organicheskoi Khimii, , vol. 19, # 3 p. 640 - 647
methyl iodide structure

methyl iodide

CAS#:74-88-4

~%

1,3,7,8-Tetramethylxanthine Structure

1,3,7,8-Tetrame...

CAS#:832-66-6

Literature: DE128212 ; Fortschr. Teerfarbenfabr. Verw. Industriezweige, vol. 6, p. 1187
Chloromethane structure

Chloromethane

CAS#:74-87-3

1H-Purine-2,6-dione,3,9-dihydro-8-methyl- structure

1H-Purine-2,6-d...

CAS#:17338-96-4

~%

1,3,7,8-Tetramethylxanthine Structure

1,3,7,8-Tetrame...

CAS#:832-66-6

Literature: DE128212 ; Fortschr. Teerfarbenfabr. Verw. Industriezweige, vol. 6, p. 1187
1H-Purine-2,6-dione,3,9-dihydro-8-methyl- structure

1H-Purine-2,6-d...

CAS#:17338-96-4

Dimethyl sulfate structure

Dimethyl sulfate

CAS#:77-78-1

~%

1,3,7,8-Tetramethylxanthine Structure

1,3,7,8-Tetrame...

CAS#:832-66-6

Literature: Zhurnal Prikladnoi Khimii (Sankt-Peterburg, Russian Federation), , vol. 30, p. 1374,1377;engl.Ausg.S.1442,1444 Zhurnal Prikladnoi Khimii (Sankt-Peterburg, Russian Federation), , vol. 19, p. 1173,1178,1179 Chem.Abstr., , p. 2580
1H-Purine-2,6-dione,3,9-dihydro-8-methyl- structure

1H-Purine-2,6-d...

CAS#:17338-96-4

Dimethyl sulfate structure

Dimethyl sulfate

CAS#:77-78-1

~%

N-[6-methyl-3-(phenylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyridine-3-carboxamide structure

N-[6-methyl-3-(...

CAS#:6050-42-6

1,3,7,8-Tetramethylxanthine Structure

1,3,7,8-Tetrame...

CAS#:832-66-6

Literature: Zhurnal Prikladnoi Khimii (Sankt-Peterburg, Russian Federation), , vol. 30, p. 1374,1377;engl.Ausg.S.1442,1444
Di-tert-butyl peroxide structure

Di-tert-butyl p...

CAS#:110-05-4

Methyl acetate structure

Methyl acetate

CAS#:79-20-9

Caffeine structure

Caffeine

CAS#:58-08-2

~2%

1,3,7,8-Tetramethylxanthine Structure

1,3,7,8-Tetrame...

CAS#:832-66-6

Detail
Literature: Tetrahedron, , vol. 45, # 3 p. 721 - 732
6-amino-5-dimethylamino-1,3-dimethyl-1H-pyrimidine-2,4-dione structure

6-amino-5-dimet...

CAS#:14173-47-8

Ethanoic anhydride structure

Ethanoic anhydride

CAS#:108-24-7

~%

1,3,7,8-Tetramethylxanthine Structure

1,3,7,8-Tetrame...

CAS#:832-66-6

Literature: Chemische Berichte, , vol. 86, p. 845,849

 Synonyms

1,3,7,8-Tetramethyl-3,7-dihydro-1H-purine-2,6-dione
1,3,7,8-tetramethylpurine-2,6-dione
1H-Purine-2,6-dione, 3,7-dihydro-1,3,7,8-tetramethyl-
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